3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide

C33H38N4O4 — CID 69359793

IUPAC3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide
SMILESCCc1c[nH]c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CNCc3cccc(OC)c3)cc12
InChIInChI=1S/C33H38N4O4/c1-3-24-20-35-32-27(24)17-25(18-29(32)37-14-8-13-31(37)39)33(40)36-28(16-22-9-5-4-6-10-22)30(38)21-34-19-23-11-7-12-26(15-23)41-2/h4-7,9-12,15,17-18,20,28,30,34-35,38H,3,8,13-14,16,19,21H2,1-2H3,(H,36,40)/t28-,30-/m0/s1
InChIKeyRDAQLUYXVNYUHV-JDXGNMNLSA-N
MW554.69 g/mol
LogP4.36
Rot. Bonds12

About 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide

3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide (PubChem CID 69359793) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide
PubChem CID69359793
Molecular FormulaC33H38N4O4
Molecular Weight554.69 g/mol
Exact Mass554.29
IUPAC Name3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide
SMILESCCc1c[nH]c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CNCc3cccc(OC)c3)cc12
InChIInChI=1S/C33H38N4O4/c1-3-24-20-35-32-27(24)17-25(18-29(32)37-14-8-13-31(37)39)33(40)36-28(16-22-9-5-4-6-10-22)30(38)21-34-19-23-11-7-12-26(15-23)41-2/h4-7,9-12,15,17-18,20,28,30,34-35,38H,3,8,13-14,16,19,21H2,1-2H3,(H,36,40)/t28-,30-/m0/s1
InChIKeyRDAQLUYXVNYUHV-JDXGNMNLSA-N
XLogP4.36
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopiperidin-1-yl)-1H-indole-5-carboxamide
CID 69358382
7-(1,1-dihydroxythiazinan-2-yl)-3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide
CID 69356997
3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide
CID 69357554
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(2-phenylethyl)benzamide
CID 10031361
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10348155
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-propan-2-ylbenzamide
CID 69358561
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(2-phenylethenyl)benzamide
CID 69356480
3-cyclohexyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10370783
7-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1H-indole-5-carboxamide
CID 69357362
3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methoxy-5-(2-oxopyrrolidin-1-yl)benzamide
CID 56667070
4-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-6-carboxamide
CID 69359643
3-ethyl-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide
CID 69357699

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide?
The IUPAC name of 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide (CID 69359793) is 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide?
The canonical SMILES for 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide is CCc1c[nH]c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CNCc3cccc(OC)c3)cc12.
What is the InChIKey of 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide?
The InChIKey is RDAQLUYXVNYUHV-JDXGNMNLSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-3-24-20-35-32-27(24)17-25(18-29(32)37-14-8-13-31(37)39)33(40)36-28(16-22-9-5-4-6-10-22)30(38)21-34-19-23-11-7-12-26(15-23)41-2/h4-7,9-12,15,17-18,20,28,30,34-35,38H,3,8,13-14,16,19,21H2,1-2H3,(H,36,40)/t28-,30-/m0/s1.
What are the key properties of 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide?
3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide has a molecular weight of 554.69 g/mol, XLogP of 4.36, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide is sourced from PubChem (CID 69359793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).